(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

C21H17F6NO — CID 52937029

IUPAC(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F6NO/c1-28(2)18-7-3-14(4-8-18)5-9-19(29)10-6-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-13H,1-2H3/b9-5+,10-6+
InChIKeyZWEOZTYSOAUXJX-NXZHAISVSA-N
MW413.36 g/mol
LogP6.09
Rot. Bonds5

About (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937029) has the molecular formula C21H17F6NO and a molecular weight of 413.36 g/mol. Its IUPAC name is (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937029
Molecular FormulaC21H17F6NO
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F6NO/c1-28(2)18-7-3-14(4-8-18)5-9-19(29)10-6-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-13H,1-2H3/b9-5+,10-6+
InChIKeyZWEOZTYSOAUXJX-NXZHAISVSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 52937029) is (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is ZWEOZTYSOAUXJX-NXZHAISVSA-N. The full InChI is InChI=1S/C21H17F6NO/c1-28(2)18-7-3-14(4-8-18)5-9-19(29)10-6-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-13H,1-2H3/b9-5+,10-6+.
What are the key properties of (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 413.36 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).